MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02705844

Type: Ionized
Formula: C₁₀H₉N₂O₃S-

SMILES:

S=C(Nc1ccc(cc1)C(=O)[O-])NC(=O)C

InChI:

InChI=1/C10H10N2O3S/c1-6(13)11-10(16)12-8-4-2-7(3-5-8)9(14)15/h2-5H,1H3,(H,14,15)(H2,11,12,13,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6013 kcal/mol

Physical Properties
Molecular Weight: 237.259 g/mol	logS: -3.28767	SlogP: -0.117	Reactive groups: 0

Topological Properties
Globularity: 0.0209295	Sterimol/B1: 2.49278	Sterimol/B2: 3.3137	Sterimol/B3: 3.94287
Sterimol/B4: 4.93592	Sterimol/L: 15.1946

Surface and Volume Properties
Accessible surface: 446.885	Positive charged surface: 202.033	Negative charged surface: 244.853	Volume: 208.375
Hydrophobic surface: 222.114	Hydrophilic surface: 224.771

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02705843
PUBCHEM-ZINC00569354